6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C20H15N3O3S — CID 137173610

IUPAC6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1cccc2c1N=C(c1ccccc1)C2=Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C20H15N3O3S/c1-26-15-9-5-8-12-13(10-14-18(24)22-20(27)23-19(14)25)16(21-17(12)15)11-6-3-2-4-7-11/h2-10H,1H3,(H3,22,23,24,25,27)
InChIKeyRRHLJGAFAWPODT-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.82
Rot. Bonds3

About 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 137173610) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID137173610
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1cccc2c1N=C(c1ccccc1)C2=Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C20H15N3O3S/c1-26-15-9-5-8-12-13(10-14-18(24)22-20(27)23-19(14)25)16(21-17(12)15)11-6-3-2-4-7-11/h2-10H,1H3,(H3,22,23,24,25,27)
InChIKeyRRHLJGAFAWPODT-UHFFFAOYSA-N
XLogP3.82
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 137173610) is 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is COc1cccc2c1N=C(c1ccccc1)C2=Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is RRHLJGAFAWPODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-26-15-9-5-8-12-13(10-14-18(24)22-20(27)23-19(14)25)16(21-17(12)15)11-6-3-2-4-7-11/h2-10H,1H3,(H3,22,23,24,25,27).
What are the key properties of 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 377.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 137173610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).